2-sulfanylpyridine-4-carbonitrile

• ChemBase ID: 257818
• Molecular Formular: C6H4N2S
• Molecular Mass: 136.17436
• Monoisotopic Mass: 136.00951914
• SMILES: N#Cc1cc(ncc1)S
• Canonical SMILES: N#Cc1ccnc(c1)S
• InChI: InChI=1S/C6H4N2S/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
• InChIKey: JJUVMORPLVBMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyridine-4-carbonitrile
• IUPAC Traditional name: 2-sulfanylpyridine-4-carbonitrile
• Synonyms: 2-sulfanylpyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD09730672
• PubChem SID: 164313728
• PubChem CID: 14530236

CALCULATED PROPERTIES

• Acid pKa: 6.826455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2800891
• LogD (pH = 7.4): 0.680074
• Log P: 1.2993343
• Molar Refractivity: 37.946 cm^3
• Polarizability: 14.31579 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.699

Product Information

• Purity: 95%